N-butyl-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 395860
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1c(F)cccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-3-4-13-26(14-16-9-5-8-12-19(16)23)22(28)15(2)20-17-10-6-7-11-18(17)21(27)25-24-20/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,27)
• InChIKey: ARFQYSAEGPVPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-butyl-N-(2-fluorobenzyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.04331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1017313
• LogD (pH = 7.4): 4.101645
• Log P: 4.1017323
• 摩尔折射率: 107.2331 cm^3
• 极化性: 40.181076 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.8
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7